2-amino-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 133529
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: CSCCC(CO)N
• Canonical SMILES: CSCCC(CO)N
• InChI: InChI=1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3
• InChIKey: MIQJGZAEWQQAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: 2-amino-4-(methylsulfanyl)butan-1-ol
• Synonyms: 4-Methylmercapto-2-amino-1-butanol; DL-Methioninol; 2-amino-4-(methylsulfanyl)butan-1-ol

Database IDs

• CAS Number: 16720-80-2
• MDL Number: MFCD00068312
• PubChem SID: 24896835; 162227806
• PubChem CID: 102901

CALCULATED PROPERTIES

• Acid pKa: 15.126363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2582843
• LogD (pH = 7.4): -2.5657992
• Log P: -0.24755748
• Molar Refractivity: 37.7186 cm^3
• Polarizability: 15.144757 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: viscous liquid
• Melting Point: 31 - 36°C
• Hydrophobicity(logP): -0.372

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95%; 95%

DETAILS

Sigma Aldrich - M3379

包装
1 g in glass bottle
Biochem/physiol Actions
Methioninol is a methionine derivative that has been shown to inhibit SDK and TREK-1 channels in COS cells.